2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid

C13H13NO5 — CID 116872084

IUPAC2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
SMILESCC(C(=O)O)C1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13NO5/c1-7(11(15)16)13(5-18-6-13)8-2-3-10-9(4-8)14-12(17)19-10/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQSWZCHIIQBFTCR-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.11
Rot. Bonds3

About 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid

2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid (PubChem CID 116872084) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
PubChem CID116872084
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
SMILESCC(C(=O)O)C1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13NO5/c1-7(11(15)16)13(5-18-6-13)8-2-3-10-9(4-8)14-12(17)19-10/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQSWZCHIIQBFTCR-UHFFFAOYSA-N
XLogP1.11
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872080
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116872045
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]propanoic acid
CID 116872070
2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]propanoic acid
CID 116872063
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The IUPAC name of 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid (CID 116872084) is 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid is CC(C(=O)O)C1(c2ccc3oc(=O)[nH]c3c2)COC1.
What is the InChIKey of 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The InChIKey is QSWZCHIIQBFTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(11(15)16)13(5-18-6-13)8-2-3-10-9(4-8)14-12(17)19-10/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116872084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).